[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C21H25ClN2O3S2 — CID 177183298

IUPAC[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN2O3S2/c1-2-18-16-10-14-28-19(16)9-13-24(18)21(25)15-7-11-23(12-8-15)29(26,27)20-6-4-3-5-17(20)22/h3-6,10,14-15,18H,2,7-9,11-13H2,1H3
InChIKeyKABLPVWISAYBFT-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.34
Rot. Bonds4

About [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 177183298) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID177183298
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN2O3S2/c1-2-18-16-10-14-28-19(16)9-13-24(18)21(25)15-7-11-23(12-8-15)29(26,27)20-6-4-3-5-17(20)22/h3-6,10,14-15,18H,2,7-9,11-13H2,1H3
InChIKeyKABLPVWISAYBFT-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-1-yl]methanone
CID 46442151
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24623002
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 27331877
[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26002365
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methylpiperidin-4-yl)methanone
CID 106739379
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[(3R)-piperidin-3-yl]methanone
CID 81130003
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 75386976
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442105
N-butan-2-yl-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 113002892
(6-chloropyrazin-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 103187222
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluorophenyl)methanone
CID 51239407

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 177183298) is [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is KABLPVWISAYBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-2-18-16-10-14-28-19(16)9-13-24(18)21(25)15-7-11-23(12-8-15)29(26,27)20-6-4-3-5-17(20)22/h3-6,10,14-15,18H,2,7-9,11-13H2,1H3.
What are the key properties of [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 453.03 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 177183298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).